2-(2-aminobutyl)isoquinolin-1-one

C13H16N2O — CID 79015270

IUPAC2-(2-aminobutyl)isoquinolin-1-one
SMILESCCC(N)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C13H16N2O/c1-2-11(14)9-15-8-7-10-5-3-4-6-12(10)13(15)16/h3-8,11H,2,9,14H2,1H3
InChIKeyKBCVVVJKRIQTDY-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.74
Rot. Bonds3

About 2-(2-aminobutyl)isoquinolin-1-one

2-(2-aminobutyl)isoquinolin-1-one (PubChem CID 79015270) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(2-aminobutyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(2-aminobutyl)isoquinolin-1-one
PubChem CID79015270
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(2-aminobutyl)isoquinolin-1-one
SMILESCCC(N)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C13H16N2O/c1-2-11(14)9-15-8-7-10-5-3-4-6-12(10)13(15)16/h3-8,11H,2,9,14H2,1H3
InChIKeyKBCVVVJKRIQTDY-UHFFFAOYSA-N
XLogP1.74
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)isoquinolin-1-one?
The IUPAC name of 2-(2-aminobutyl)isoquinolin-1-one (CID 79015270) is 2-(2-aminobutyl)isoquinolin-1-one.
What is the SMILES notation for 2-(2-aminobutyl)isoquinolin-1-one?
The canonical SMILES for 2-(2-aminobutyl)isoquinolin-1-one is CCC(N)Cn1ccc2ccccc2c1=O.
What is the InChIKey of 2-(2-aminobutyl)isoquinolin-1-one?
The InChIKey is KBCVVVJKRIQTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-11(14)9-15-8-7-10-5-3-4-6-12(10)13(15)16/h3-8,11H,2,9,14H2,1H3.
What are the key properties of 2-(2-aminobutyl)isoquinolin-1-one?
2-(2-aminobutyl)isoquinolin-1-one has a molecular weight of 216.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)isoquinolin-1-one is sourced from PubChem (CID 79015270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).